N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine

C30H40BNO4 — CID 10553044

IUPACN-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine
SMILESCOC1([C@@H]2OB(CC/C(=N\Cc3ccccc3)c3ccccc3)O[C@H]2C2(OC)CCCC2)CCCC1
InChIInChI=1S/C30H40BNO4/c1-33-29(18-9-10-19-29)27-28(30(34-2)20-11-12-21-30)36-31(35-27)22-17-26(25-15-7-4-8-16-25)32-23-24-13-5-3-6-14-24/h3-8,13-16,27-28H,9-12,17-23H2,1-2H3/b32-26+/t27-,28-/m1/s1
InChIKeyQEFDHGQKAZXJLO-IBRQINKPSA-N
MW489.47 g/mol
LogP6.26
Rot. Bonds10

About N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine

N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine (PubChem CID 10553044) has the molecular formula C30H40BNO4 and a molecular weight of 489.47 g/mol. Its IUPAC name is N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine.

Molecular Properties

Compound NameN-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine
PubChem CID10553044
Molecular FormulaC30H40BNO4
Molecular Weight489.47 g/mol
Exact Mass489.31
IUPAC NameN-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine
SMILESCOC1([C@@H]2OB(CC/C(=N\Cc3ccccc3)c3ccccc3)O[C@H]2C2(OC)CCCC2)CCCC1
InChIInChI=1S/C30H40BNO4/c1-33-29(18-9-10-19-29)27-28(30(34-2)20-11-12-21-30)36-31(35-27)22-17-26(25-15-7-4-8-16-25)32-23-24-13-5-3-6-14-24/h3-8,13-16,27-28H,9-12,17-23H2,1-2H3/b32-26+/t27-,28-/m1/s1
InChIKeyQEFDHGQKAZXJLO-IBRQINKPSA-N
XLogP6.26
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-4,5-bis(1-methoxycyclopentyl)-2-phenyl-1,3,2-dioxaborolane
CID 15196692
N-benzyl-1-phenylpentan-1-imine
CID 20688068
N'-benzyl-N-methoxybenzenecarboximidamide
CID 118529903
phenyl N-benzylbenzenecarboximidate
CID 4210228
3-benzyl-3-methoxy-1,2-dioxaspiro[4.5]decane
CID 71453915
(3-ethylphenyl)-(1-methoxycyclopentyl)methanone
CID 104610223
CID 13440858
CID 13440858
2-benzyl-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 110953498
2-benzyl-3-[(1-methoxycyclobutyl)methyl]-1,1-dimethylguanidine;hydroiodide
CID 110017945
N-benzyl-3-methoxy-3-methylbutan-2-imine
CID 163320945
methyl (1R)-3-(N-benzyl-C-propylcarbonimidoyl)-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 136688427
2-benzyl-1-ethyl-3-[(1-hydroxycyclohexyl)methyl]guanidine
CID 110952204

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine?
The IUPAC name of N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine (CID 10553044) is N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine.
What is the SMILES notation for N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine?
The canonical SMILES for N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine is COC1([C@@H]2OB(CC/C(=N\Cc3ccccc3)c3ccccc3)O[C@H]2C2(OC)CCCC2)CCCC1.
What is the InChIKey of N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine?
The InChIKey is QEFDHGQKAZXJLO-IBRQINKPSA-N. The full InChI is InChI=1S/C30H40BNO4/c1-33-29(18-9-10-19-29)27-28(30(34-2)20-11-12-21-30)36-31(35-27)22-17-26(25-15-7-4-8-16-25)32-23-24-13-5-3-6-14-24/h3-8,13-16,27-28H,9-12,17-23H2,1-2H3/b32-26+/t27-,28-/m1/s1.
What are the key properties of N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine?
N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine has a molecular weight of 489.47 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(4R,5R)-4,5-bis(1-methoxycyclopentyl)-1,3,2-dioxaborolan-2-yl]-1-phenylpropan-1-imine is sourced from PubChem (CID 10553044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).